Chemical Components in the PDB

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2UW : Summary

Code

2UW

One-letter code

X

Molecule name

(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
OpenEye OEToolkits 1.7.6 (2S)-2-[6-[5-(6-azanylpyridin-3-yl)sulfonylthiophen-2-yl]-5-chloranyl-pyridin-3-yl]-1,1,1-tris(fluoranyl)propan-2-ol

Formula

C17 H13 Cl F3 N3 O3 S2

Formal charge

0

Molecular weight

463.882 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N
SMILES CACTVS 3.385 C[C](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O
Canonical SMILES CACTVS 3.385 C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1

IUPAC InChI key

KMKJDWRQGUEOJR-INIZCTEOSA-N
2UW

wwPDB Information

Atom count

42 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-13

Last modified at

2014-07-25

Status

Released

Obsoleted

Not Assigned